polymlp-00105-hybrid-0002 (Be-2024-06-06-hybrid)

Energy distribution

../../../../_images/distribution2311.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred136.png

Equation of state

../../../../_images/polymlp_eos136.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep136.png

Phonon density of states

../../../../_images/polymlp_phonon_dos136.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-652876-[hcp-Mg]

-3.7267

-3.7274

icsd-42679-[Sb(mP4)]

-3.7267

-3.72741

icsd-236858-[O8]

-3.72668

-3.7275

icsd-189460-[MnP]

-3.72668

-3.72742

icsd-652633-[Sm]

-3.7061

-3.70709

icsd-161381-[K(HP)]

-3.69554

-3.69582

icsd-52916-[La]

-3.69554

-3.69582

icsd-182587-[Nickeline-NiAs]

-3.69549

-3.69581

icsd-642937-[Mn(cP20)]

-3.64888

-3.64691

icsd-52914-[ccp-Cu]

-3.64616

-3.64631

icsd-104296-[Hg(LT)]

-3.64616

-3.64709

icsd-194468-[I2]

-3.64616

-3.64632

icsd-653045-[Se(gamma)]

-3.64616

-3.64623

icsd-248500-[O2(mS4)]

-3.64615

-3.64629

icsd-616526-[As]

-3.64615

-3.64623

icsd-57192-[Cs(tP8)]

-3.64615

-3.64634

icsd-189786-[Si(oS16)]

-3.64615

-3.64631

icsd-157920-[IrV]

-3.64615

-3.64633

icsd-168172-[I(Immm)]

-3.64614

-3.64633

icsd-639810-[In]

-3.64613

-3.64632

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

-3.64124

-3.64092

icsd-76041-[U(beta)]

-3.64123

-3.64092

icsd-280872-[Ta(tP30)]

-3.64118

-3.64087

icsd-109012-[Li(cI16)]

-3.62833

-3.62915

icsd-653381-[U]

-3.62688

-3.62719

icsd-31829-[Graphite(3R)]

-3.62687

-3.62703

icsd-43216-[Sn(tI2)]

-3.62687

-3.62874

icsd-656457-[Po(hR1)]

-3.62687

-3.62734

icsd-648333-[Pa]

-3.62687

-3.62873

icsd-76156-[bcc-W]

-3.62687

-3.62874

icsd-52412-[Sc]

-3.62687

-3.62719

icsd-246446-[Bi(III)]

-3.62686

-3.62871

icsd-653719-[Bi]

-3.62686

-3.62715

icsd-97742-[Sb2Te3]

-3.62684

-3.62728

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

-3.62683

-3.62762

icsd-108326-[Cr3Si]

-3.62237

-3.62328

icsd-30606-[Se(beta)]

-3.61498

-3.61754

icsd-52501-[Te(mP4)]

-3.60744

-3.61387

icsd-26482-[N2(cP8)]

-3.59989

-3.59971

icsd-27249-[CO]

-3.59988

-3.5997

icsd-165725-[Co(tP28)]

-3.59791

-3.59928

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

-3.58459

-3.58462

icsd-653797-[Pu(mS34)]

-3.57761

-3.57842

icsd-105489-[FeB]

-3.56537

-3.56563

icsd-37090-[S6]

-3.55869

-3.55552

icsd-248474-[Pu(oF8)]

-3.54146

-3.54154

icsd-56897-[SmNiSb]

-3.53778

-3.53777

icsd-187431-[CaHg2]

-3.53777

-3.53778

icsd-43251-[S8(Fddd)]

-3.50534

-3.5055

icsd-26463-[S12]

-3.48496

-3.48827

icsd-2091-[Se3S5]

-3.47478

-3.47722

icsd-189436-[B(tP50)]

-3.46343

-3.46357

icsd-43539-[Ga(Cmcm)]

-3.4479

-3.44512

icsd-24892-[N2]

-3.41974

-3.4202

icsd-644520-[N2(epsilon)]

-3.39705

-3.39693

icsd-609832-[P(black)]

-3.39536

-3.3961

icsd-108682-[Pr(hP6)]

-3.29065

-3.29167

icsd-15535-[O2(hR2)]

-3.28995

-3.28945

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

-3.28489

-3.28635

icsd-182732-[BN(P1)]

-3.22081

-3.22104

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

-3.22075

-3.22074

icsd-162242-[Ca(III)]

-3.22074

-3.22096

icsd-109018-[Cs(HP)]

-3.1184

-3.11979

icsd-162256-[Ga]

-3.10741

-3.10663

icsd-56503-[GaSb]

-3.00368

-3.00296

icsd-236662-[Sn]

-3.00368

-3.00296

icsd-165132-[B28]

-2.99936

-2.99806

icsd-31170-[C(P63mc)]

-2.8991

-2.89935

icsd-193439-[Graphite(2H)]

-2.89907

-2.89935

icsd-62747-[B(hR12)]

-2.88897

-2.88909

icsd-188336-[(Ca8)xCa2]

-2.82744

-2.82617

icsd-28540-[H2]

-2.79031

-2.79166

icsd-109027-[Sr(HP)]

-2.72843

-2.72802

icsd-43211-[Po(alpha)]

-2.72336

-2.72506

icsd-181082-[C(P1)]

-2.72333

-2.72503

icsd-245950-[Ge(cF136)]

-2.38747

-2.38765

icsd-88820-[Si(HP)]

-2.3207

-2.32003

icsd-245956-[Ge]

-2.32051

-2.32006

icsd-173517-[Ge(HP)]

-2.31974

-2.31214

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

-2.14322

-2.14247

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

-2.11695

-2.11684

icsd-167204-[Ge(hP8)]

-2.10593

-2.10333

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

-2.09344

-2.09269

icsd-88815-[Graphite(oS16)]

-2.07259

-2.06764

icsd-185973-[C3N2]

-2.03987

-2.04613

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

15.6378

2.5007

2.5007

2.5007

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

37.5617

4.2159

4.2159

2.1134

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

15.6378

2.5007

2.5007

2.5007

90.0

90.0

90.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

71.217

2.2572

2.2572

16.1402

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

31.6502

2.2547

2.2547

7.1889

90.0

90.0

120.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

117.6156

4.8995

4.8995

4.8995

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

10.2802

2.1744

2.1744

2.1744

90.0

90.0

90.0
Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

31.5385

3.1595

3.1595

3.1595

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

15.6378

2.5007

2.5007

2.5007

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

15.8374

2.2641

2.2641

3.5674

90.0

90.0

120.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

150.5

116.8

116.8

0.0

0.0

0.0

116.8

150.5

116.8

0.0

0.0

0.0

116.8

116.8

150.6

0.0

0.0

0.0

0.0

0.0

0.0

202.3

0.0

0.0

0.0

0.0

0.0

0.0

202.3

0.0

0.0

0.0

0.0

0.0

0.0

202.3
Elastic constants [Sn]

1

2

3

4

5

6

68.6

143.4

7.7

0.0

0.0

0.0

143.4

68.6

7.7

0.0

0.0

0.0

7.7

7.7

341.1

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 [Bi]

1

2

3

4

5

6

336.8

0.0

116.8

0.0

0.0

0.0

0.0

336.8

116.8

0.0

0.0

0.0

116.8

116.8

150.5

0.0

0.0

0.0

0.0

0.0

0.0

202.5

0.0

0.0

0.0

0.0

0.0

0.0

202.5

0.0

0.0

0.0

0.0

0.0

0.0

18.5
Elastic constants [Sm]

1

2

3

4

5

6

332.8

11.6

21.7

18.3

0.0

0.0

11.6

332.9

21.6

0.0

0.0

0.0

21.7

21.6

355.6

0.2

0.0

0.0

18.3

0.0

0.2

161.7

0.0

0.0

0.0

0.0

0.0

0.0

161.8

17.9

0.0

0.0

0.0

0.0

17.9

159.5
Elastic constants [La]

1

2

3

4

5

6

320.0

13.5

7.4

0.0

0.0

0.0

13.5

320.0

7.5

0.0

0.0

0.0

7.4

7.5

345.7

0.0

0.0

0.0

0.0

0.0

0.0

153.7

0.0

0.0

0.0

0.0

0.0

0.0

153.7

0.0

0.0

0.0

0.0

0.0

0.0

153.8
Elastic constants [diamond]

1

2

3

4

5

6

3.9

55.5

55.5

0.0

0.0

0.0

55.5

3.9

55.5

0.0

0.0

0.0

55.5

55.5

3.9

0.0

0.0

0.0

0.0

0.0

0.0

7.3

0.0

0.0

0.0

0.0

0.0

0.0

7.3

0.0

0.0

0.0

0.0

0.0

0.0

7.3
Elastic constants [sc]

1

2

3

4

5

6

18.0

95.3

95.3

0.0

0.0

0.0

95.3

18.0

95.3

0.0

0.0

0.0

95.3

95.3

18.0

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

0.0
Elastic constants [fcc]

1

2

3

4

5

6

217.2

74.2

74.2

0.0

0.0

0.0

74.2

217.2

74.2

0.0

0.0

0.0

74.2

74.2

217.2

0.0

0.0

0.0

0.0

0.0

0.0

157.3

0.0

0.0

0.0

0.0

0.0

0.0

157.3

0.0

0.0

0.0

0.0

0.0

0.0

157.3
Elastic constants [bcc]

1

2

3

4

5

6

150.5

116.8

116.8

0.0

0.0

0.0

116.8

150.5

116.8

0.0

0.0

0.0

116.8

116.8

150.5

0.0

0.0

0.0

0.0

0.0

0.0

202.3

0.0

0.0

0.0

0.0

0.0

0.0

202.3

0.0

0.0

0.0

0.0

0.0

0.0

202.3
Elastic constants [hcp]

1

2

3

4

5

6

334.4

0.0

28.8

0.0

0.0

0.0

0.0

334.4

28.8

0.0

0.0

0.0

28.8

28.8

366.2

0.0

0.0

0.0

0.0

0.0

0.0

169.9

0.0

0.0

0.0

0.0

0.0

0.0

169.8

0.0

0.0

0.0

0.0

0.0

0.0

170.9