polymlp-00096-hybrid-0001 (Be-2024-06-06-hybrid)

Energy distribution

../../../../_images/distribution2304.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred129.png

Equation of state

../../../../_images/polymlp_eos129.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep129.png

Phonon density of states

../../../../_images/polymlp_phonon_dos129.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-652876-[hcp-Mg]

-3.72642

-3.7274

icsd-42679-[Sb(mP4)]

-3.72642

-3.72741

icsd-236858-[O8]

-3.7264

-3.7275

icsd-189460-[MnP]

-3.72639

-3.72742

icsd-652633-[Sm]

-3.70525

-3.70709

icsd-52916-[La]

-3.69375

-3.69582

icsd-161381-[K(HP)]

-3.69375

-3.69582

icsd-182587-[Nickeline-NiAs]

-3.6937

-3.69581

icsd-642937-[Mn(cP20)]

-3.65823

-3.64691

icsd-52914-[ccp-Cu]

-3.64577

-3.64631

icsd-104296-[Hg(LT)]

-3.64577

-3.64709

icsd-194468-[I2]

-3.64577

-3.64632

icsd-248500-[O2(mS4)]

-3.64576

-3.64629

icsd-653045-[Se(gamma)]

-3.64576

-3.64623

icsd-57192-[Cs(tP8)]

-3.64576

-3.64634

icsd-168172-[I(Immm)]

-3.64576

-3.64633

icsd-616526-[As]

-3.64576

-3.64623

icsd-157920-[IrV]

-3.64576

-3.64633

icsd-189786-[Si(oS16)]

-3.64576

-3.64631

icsd-639810-[In]

-3.64576

-3.64632

icsd-76166-[U(beta)-CrFe]

-3.64376

-3.64092

icsd-76041-[U(beta)]

-3.64372

-3.64092

icsd-280872-[Ta(tP30)]

-3.64366

-3.64087

icsd-109012-[Li(cI16)]

-3.62906

-3.62915

icsd-653381-[U]

-3.6263

-3.62719

icsd-97742-[Sb2Te3]

-3.62629

-3.62728

icsd-648333-[Pa]

-3.62629

-3.62873

icsd-43216-[Sn(tI2)]

-3.62629

-3.62874

icsd-653719-[Bi]

-3.62628

-3.62715

icsd-31829-[Graphite(3R)]

-3.62628

-3.62703

icsd-656457-[Po(hR1)]

-3.62628

-3.62734

icsd-52412-[Sc]

-3.62628

-3.62719

icsd-76156-[bcc-W]

-3.62628

-3.62874

icsd-246446-[Bi(III)]

-3.62628

-3.62871

icsd-182760-[C(C2/m)]

-3.62627

-3.62762

icsd-108326-[Cr3Si]

-3.61955

-3.62328

icsd-30606-[Se(beta)]

-3.61597

-3.61754

icsd-165725-[Co(tP28)]

-3.60283

-3.59928

icsd-27249-[CO]

-3.5991

-3.5997

icsd-26482-[N2(cP8)]

-3.59909

-3.59971

icsd-52501-[Te(mP4)]

-3.59638

-3.61387

icsd-43058-[Mn(alpha)-Mn(cI58)]

-3.58512

-3.58462

icsd-653797-[Pu(mS34)]

-3.57391

-3.57842

icsd-105489-[FeB]

-3.56169

-3.56563

icsd-37090-[S6]

-3.54726

-3.55552

icsd-248474-[Pu(oF8)]

-3.54202

-3.54154

icsd-187431-[CaHg2]

-3.54101

-3.53778

icsd-56897-[SmNiSb]

-3.54096

-3.53777

icsd-43251-[S8(Fddd)]

-3.50485

-3.5055

icsd-26463-[S12]

-3.48056

-3.48827

icsd-2091-[Se3S5]

-3.4713

-3.47722

icsd-189436-[B(tP50)]

-3.46248

-3.46357

icsd-43539-[Ga(Cmcm)]

-3.4549

-3.44512

icsd-24892-[N2]

-3.41954

-3.4202

icsd-644520-[N2(epsilon)]

-3.39576

-3.39693

icsd-609832-[P(black)]

-3.39409

-3.3961

icsd-108682-[Pr(hP6)]

-3.29091

-3.29167

icsd-15535-[O2(hR2)]

-3.28943

-3.28945

icsd-109028-[Bi(I4/mcm)]

-3.28526

-3.28635

icsd-182732-[BN(P1)]

-3.22028

-3.22104

icsd-109035-[Ca.15Sn.85]

-3.22019

-3.22074

icsd-162242-[Ca(III)]

-3.22019

-3.22096

icsd-109018-[Cs(HP)]

-3.12189

-3.11979

icsd-162256-[Ga]

-3.10727

-3.10663

icsd-236662-[Sn]

-3.00549

-3.00296

icsd-56503-[GaSb]

-3.00547

-3.00296

icsd-165132-[B28]

-3.00197

-2.99806

icsd-31170-[C(P63mc)]

-2.89907

-2.89935

icsd-193439-[Graphite(2H)]

-2.89904

-2.89935

icsd-62747-[B(hR12)]

-2.89574

-2.88909

icsd-188336-[(Ca8)xCa2]

-2.82723

-2.82617

icsd-28540-[H2]

-2.78694

-2.79166

icsd-109027-[Sr(HP)]

-2.7277

-2.72802

icsd-43211-[Po(alpha)]

-2.72346

-2.72506

icsd-181082-[C(P1)]

-2.72345

-2.72503

icsd-245950-[Ge(cF136)]

-2.38677

-2.38765

icsd-173517-[Ge(HP)]

-2.32475

-2.31214

icsd-88820-[Si(HP)]

-2.31763

-2.32003

icsd-245956-[Ge]

-2.31756

-2.32006

icsd-181908-[Si(I4/mmm)]

-2.14261

-2.14247

icsd-30101-[Wurtzite-ZnS(2H)]

-2.11667

-2.11684

icsd-167204-[Ge(hP8)]

-2.10735

-2.10333

icsd-41979-[Diamond-C(cF8)]

-2.0941

-2.09269

icsd-88815-[Graphite(oS16)]

-2.07577

-2.06764

icsd-185973-[C3N2]

-2.03869

-2.04613

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

15.6318

2.5004

2.5004

2.5003

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

37.6083

4.2263

4.2263

2.1055

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

31.5295

3.1592

3.1592

3.1592

90.0

90.0

90.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

71.1599

2.2582

2.2582

16.1128

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

31.5946

2.2551

2.2551

7.1738

90.0

90.0

120.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

117.8508

4.9028

4.9028

4.9028

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

10.2716

2.1738

2.1738

2.1738

90.0

90.0

90.0
Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

31.5295

3.1592

3.1592

3.1592

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

15.6318

2.5004

2.5004

2.5004

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

15.822

2.2644

2.2644

3.5632

90.0

90.0

120.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

126.3

126.8

126.8

0.0

0.0

0.0

126.8

126.3

126.8

0.0

0.0

0.0

126.8

126.8

126.3

0.0

0.0

0.0

0.0

0.0

0.0

167.5

0.0

0.0

0.0

0.0

0.0

0.0

167.5

0.0

0.0

0.0

0.0

0.0

0.0

167.5
Elastic constants [Sn]

1

2

3

4

5

6

65.1

149.1

0.7

0.0

0.0

0.0

149.1

65.1

0.7

0.0

0.0

0.0

0.7

0.7

352.6

0.0

0.0

0.0

0.0

0.0

0.0

4.3

0.0

0.0

0.0

0.0

0.0

0.0

4.3

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Bi]

1

2

3

4

5

6

170.8

93.8

93.8

0.0

0.0

0.0

93.8

170.8

93.8

0.0

0.0

0.0

93.8

93.8

170.8

0.0

0.0

0.0

0.0

0.0

0.0

142.3

0.0

0.0

0.0

0.0

0.0

0.0

142.3

0.0

0.0

0.0

0.0

0.0

0.0

142.3
Elastic constants [Sm]

1

2

3

4

5

6

345.0

49.5

42.8

5.1

0.0

0.0

49.5

344.0

42.8

0.0

0.0

0.0

42.8

42.8

324.2

0.0

0.0

0.0

5.1

0.0

0.0

154.7

0.0

0.0

0.0

0.0

0.0

0.0

154.8

4.9

0.0

0.0

0.0

0.0

4.9

141.0
Elastic constants [La]

1

2

3

4

5

6

336.7

59.5

48.5

0.0

0.0

0.0

59.5

336.7

48.5

0.0

0.0

0.0

48.5

48.5

328.3

0.0

0.0

0.0

0.0

0.0

0.0

139.8

0.0

0.0

0.0

0.0

0.0

0.0

139.8

0.0

0.0

0.0

0.0

0.0

0.0

133.3
Elastic constants [diamond]

1

2

3

4

5

6

5.9

73.8

73.8

0.0

0.0

0.0

73.8

5.9

73.8

0.0

0.0

0.0

73.8

73.8

5.9

0.0

0.0

0.0

0.0

0.0

0.0

0.5

0.0

0.0

0.0

0.0

0.0

0.0

0.5

0.0

0.0

0.0

0.0

0.0

0.0

0.5
Elastic constants [sc]

1

2

3

4

5

6

33.3

107.0

107.0

0.0

0.0

0.0

107.0

33.3

107.0

0.0

0.0

0.0

107.0

107.0

33.3

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [fcc]

1

2

3

4

5

6

170.8

93.8

93.8

0.0

0.0

0.0

93.8

170.8

93.8

0.0

0.0

0.0

93.8

93.8

170.8

0.0

0.0

0.0

0.0

0.0

0.0

142.3

0.0

0.0

0.0

0.0

0.0

0.0

142.3

0.0

0.0

0.0

0.0

0.0

0.0

142.3
Elastic constants [bcc]

1

2

3

4

5

6

126.3

126.8

126.8

0.0

0.0

0.0

126.8

126.3

126.8

0.0

0.0

0.0

126.8

126.8

126.3

0.0

0.0

0.0

0.0

0.0

0.0

167.5

0.0

0.0

0.0

0.0

0.0

0.0

167.5

0.0

0.0

0.0

0.0

0.0

0.0

167.5
Elastic constants [hcp]

1

2

3

4

5

6

355.8

30.9

29.9

0.0

0.0

0.0

30.9

355.1

29.9

0.0

0.0

0.0

29.9

29.9

296.3

0.0

0.0

0.0

0.0

0.0

0.0

169.5

0.0

0.0

0.0

0.0

0.0

0.0

169.7

0.0

0.0

0.0

0.0

0.0

0.0

155.9