polymlp-00103 (Be-2024-06-05)

Energy distribution

../../../../_images/distribution2300.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred125.png

Equation of state

../../../../_images/polymlp_eos125.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep125.png

Phonon density of states

../../../../_images/polymlp_phonon_dos125.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-652876-[hcp-Mg]

-3.72668

-3.7274

icsd-42679-[Sb(mP4)]

-3.72668

-3.72741

icsd-236858-[O8]

-3.72667

-3.7275

icsd-189460-[MnP]

-3.72667

-3.72742

icsd-652633-[Sm]

-3.70558

-3.70709

icsd-161381-[K(HP)]

-3.6953

-3.69582

icsd-52916-[La]

-3.6953

-3.69582

icsd-182587-[Nickeline-NiAs]

-3.69525

-3.69581

icsd-642937-[Mn(cP20)]

-3.65099

-3.64691

icsd-194468-[I2]

-3.64596

-3.64632

icsd-52914-[ccp-Cu]

-3.64596

-3.64631

icsd-104296-[Hg(LT)]

-3.64596

-3.64709

icsd-248500-[O2(mS4)]

-3.64595

-3.64629

icsd-653045-[Se(gamma)]

-3.64595

-3.64623

icsd-57192-[Cs(tP8)]

-3.64595

-3.64634

icsd-189786-[Si(oS16)]

-3.64595

-3.64631

icsd-168172-[I(Immm)]

-3.64595

-3.64633

icsd-616526-[As]

-3.64594

-3.64623

icsd-157920-[IrV]

-3.64594

-3.64633

icsd-639810-[In]

-3.64594

-3.64632

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

-3.64136

-3.64092

icsd-76041-[U(beta)]

-3.64133

-3.64092

icsd-280872-[Ta(tP30)]

-3.64128

-3.64087

icsd-109012-[Li(cI16)]

-3.62894

-3.62915

icsd-653381-[U]

-3.62689

-3.62719

icsd-656457-[Po(hR1)]

-3.62688

-3.62734

icsd-31829-[Graphite(3R)]

-3.62688

-3.62703

icsd-76156-[bcc-W]

-3.62688

-3.62874

icsd-43216-[Sn(tI2)]

-3.62688

-3.62874

icsd-648333-[Pa]

-3.62688

-3.62873

icsd-52412-[Sc]

-3.62688

-3.62719

icsd-653719-[Bi]

-3.62687

-3.62715

icsd-246446-[Bi(III)]

-3.62687

-3.62871

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

-3.62686

-3.62762

icsd-97742-[Sb2Te3]

-3.62685

-3.62728

icsd-108326-[Cr3Si]

-3.62264

-3.62328

icsd-30606-[Se(beta)]

-3.613

-3.61754

icsd-52501-[Te(mP4)]

-3.60402

-3.61387

icsd-26482-[N2(cP8)]

-3.59969

-3.59971

icsd-27249-[CO]

-3.59968

-3.5997

icsd-165725-[Co(tP28)]

-3.59685

-3.59928

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

-3.58481

-3.58462

icsd-653797-[Pu(mS34)]

-3.57707

-3.57842

icsd-105489-[FeB]

-3.56517

-3.56563

icsd-37090-[S6]

-3.55905

-3.55552

icsd-248474-[Pu(oF8)]

-3.5418

-3.54154

icsd-56897-[SmNiSb]

-3.5376

-3.53777

icsd-187431-[CaHg2]

-3.5376

-3.53778

icsd-43251-[S8(Fddd)]

-3.50485

-3.5055

icsd-26463-[S12]

-3.48274

-3.48827

icsd-2091-[Se3S5]

-3.47209

-3.47722

icsd-189436-[B(tP50)]

-3.46434

-3.46357

icsd-43539-[Ga(Cmcm)]

-3.44955

-3.44512

icsd-24892-[N2]

-3.42045

-3.4202

icsd-644520-[N2(epsilon)]

-3.3967

-3.39693

icsd-609832-[P(black)]

-3.39457

-3.3961

icsd-108682-[Pr(hP6)]

-3.29065

-3.29167

icsd-15535-[O2(hR2)]

-3.29006

-3.28945

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

-3.28514

-3.28635

icsd-182732-[BN(P1)]

-3.22064

-3.22104

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

-3.22056

-3.22074

icsd-162242-[Ca(III)]

-3.22056

-3.22096

icsd-109018-[Cs(HP)]

-3.1189

-3.11979

icsd-162256-[Ga]

-3.10792

-3.10663

icsd-236662-[Sn]

-3.00409

-3.00296

icsd-56503-[GaSb]

-3.00409

-3.00296

icsd-165132-[B28]

-3.0004

-2.99806

icsd-31170-[C(P63mc)]

-2.89901

-2.89935

icsd-193439-[Graphite(2H)]

-2.89899

-2.89935

icsd-62747-[B(hR12)]

-2.8897

-2.88909

icsd-188336-[(Ca8)xCa2]

-2.82735

-2.82617

icsd-28540-[H2]

-2.7891

-2.79166

icsd-109027-[Sr(HP)]

-2.72857

-2.72802

icsd-43211-[Po(alpha)]

-2.72317

-2.72506

icsd-181082-[C(P1)]

-2.72313

-2.72503

icsd-245950-[Ge(cF136)]

-2.38719

-2.38765

icsd-88820-[Si(HP)]

-2.32061

-2.32003

icsd-245956-[Ge]

-2.32044

-2.32006

icsd-173517-[Ge(HP)]

-2.31958

-2.31214

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

-2.14309

-2.14247

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

-2.11676

-2.11684

icsd-167204-[Ge(hP8)]

-2.10423

-2.10333

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

-2.09374

-2.09269

icsd-88815-[Graphite(oS16)]

-2.07289

-2.06764

icsd-185973-[C3N2]

-2.03862

-2.04613

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

15.6427

2.501

2.501

2.5009

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

37.5757

4.2178

4.2178

2.1122

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

15.6427

2.5009

2.5009

2.5009

90.0

90.0

90.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

71.219

2.2571

2.2571

16.1424

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

31.6568

2.2552

2.2552

7.1876

90.0

90.0

120.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

117.904

4.9035

4.9035

4.9035

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

10.2828

2.1746

2.1746

2.1746

90.0

90.0

90.0
Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

31.5463

3.1597

3.1597

3.1597

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

15.6427

2.5009

2.5009

2.5009

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

15.8387

2.2643

2.2643

3.5672

90.0

90.0

120.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

153.0

120.1

120.1

0.0

0.0

0.0

120.1

153.0

120.1

0.0

0.0

0.0

120.1

120.1

153.0

0.0

0.0

0.0

0.0

0.0

0.0

193.8

0.0

0.0

0.0

0.0

0.0

0.0

193.8

0.0

0.0

0.0

0.0

0.0

0.0

193.8
Elastic constants [Sn]

1

2

3

4

5

6

72.9

126.9

19.5

0.0

0.0

0.0

126.9

72.9

19.5

0.0

0.0

0.0

19.5

19.5

387.1

0.0

0.0

0.0

0.0

0.0

0.0

1.5

0.0

0.0

0.0

0.0

0.0

0.0

1.5

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Bi]

1

2

3

4

5

6

331.1

0.0

120.1

0.0

0.0

0.0

0.0

331.1

120.1

0.0

0.0

0.0

120.1

120.1

153.0

0.0

0.0

0.0

0.0

0.0

0.0

194.5

0.0

0.0

0.0

0.0

0.0

0.0

194.5

0.0

0.0

0.0

0.0

0.0

0.0

16.4
Elastic constants [Sm]

1

2

3

4

5

6

325.4

17.0

29.1

15.7

0.0

0.0

17.0

325.2

29.1

0.0

0.0

0.0

29.1

29.1

371.5

0.1

0.0

0.0

15.7

0.0

0.1

157.9

0.0

0.0

0.0

0.0

0.0

0.0

158.0

15.5

0.0

0.0

0.0

0.0

15.5

149.8
Elastic constants [La]

1

2

3

4

5

6

324.1

27.1

25.6

0.0

0.0

0.0

27.1

324.1

25.5

0.0

0.0

0.0

25.6

25.5

361.1

0.0

0.0

0.0

0.0

0.0

0.0

150.0

0.0

0.0

0.0

0.0

0.0

0.0

150.1

0.0

0.0

0.0

0.0

0.0

0.0

145.8
Elastic constants [diamond]

1

2

3

4

5

6

6.6

75.6

75.6

0.0

0.0

0.0

75.6

6.6

75.6

0.0

0.0

0.0

75.6

75.6

6.6

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

20.4

102.0

102.0

0.0

0.0

0.0

102.0

20.4

102.0

0.0

0.0

0.0

102.0

102.0

20.4

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

178.5

80.4

80.4

0.0

0.0

0.0

80.4

178.5

80.4

0.0

0.0

0.0

80.4

80.4

178.5

0.0

0.0

0.0

0.0

0.0

0.0

164.2

0.0

0.0

0.0

0.0

0.0

0.0

164.2

0.0

0.0

0.0

0.0

0.0

0.0

164.2
Elastic constants [bcc]

1

2

3

4

5

6

153.0

120.1

120.1

0.0

0.0

0.0

120.1

153.0

120.1

0.0

0.0

0.0

120.1

120.1

153.0

0.0

0.0

0.0

0.0

0.0

0.0

193.8

0.0

0.0

0.0

0.0

0.0

0.0

193.8

0.0

0.0

0.0

0.0

0.0

0.0

193.8
Elastic constants [hcp]

1

2

3

4

5

6

328.0

0.0

37.3

0.0

0.0

0.0

0.0

327.4

37.3

0.0

0.0

0.0

37.3

37.3

361.7

0.0

0.0

0.0

0.0

0.0

0.0

169.0

0.0

0.0

0.0

0.0

0.0

0.0

169.0

0.0

0.0

0.0

0.0

0.0

0.0

163.4