polymlp-00071 (Cr-2024-06-05)

Energy distribution

../../../../_images/distribution2374.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred199.png

Equation of state

../../../../_images/polymlp_eos199.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep199.png

Phonon density of states

../../../../_images/polymlp_phonon_dos199.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-31829-[Graphite(3R)]

-4.05584

-4.0569

icsd-652876-[hcp-Mg]

-4.05584

-4.05615

icsd-648333-[Pa]

-4.05584

-4.05607

icsd-246446-[Bi(III)]

-4.05584

-4.05608

icsd-109012-[Li(cI16)]

-4.05584

-4.05121

icsd-157920-[IrV]

-4.05584

-4.05607

icsd-236858-[O8]

-4.05583

-4.05618

icsd-76156-[bcc-W]

-4.05583

-4.05608

icsd-97742-[Sb2Te3]

-4.05583

-4.05665

icsd-43216-[Sn(tI2)]

-4.05583

-4.05608

icsd-656457-[Po(hR1)]

-4.05583

-4.05689

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

-4.05583

-4.0564

icsd-31692-[Pu(mP16)]

-4.05583

-4.05663

icsd-52412-[Sc]

-4.05583

-4.05614

icsd-182587-[Nickeline-NiAs]

-4.05583

-4.05615

icsd-105489-[FeB]

-4.05582

-4.05123

icsd-644520-[N2(epsilon)]

-4.05581

-4.05688

icsd-108326-[Cr3Si]

-3.99259

-3.99096

icsd-76041-[U(beta)]

-3.92967

-3.92825

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

-3.92962

-3.92823

icsd-280872-[Ta(tP30)]

-3.92962

-3.92823

icsd-30606-[Se(beta)]

-3.91434

-3.92544

icsd-57192-[Cs(tP8)]

-3.87007

-3.86667

icsd-248474-[Pu(oF8)]

-3.864

-3.8688

icsd-189786-[Si(oS16)]

-3.86245

-3.86853

icsd-52501-[Te(mP4)]

-3.86235

-3.86779

icsd-2091-[Se3S5]

-3.8568

-3.85809

icsd-653797-[Pu(mS34)]

-3.83914

-3.84792

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

-3.83326

-3.83455

icsd-165725-[Co(tP28)]

-3.81785

-3.82303

icsd-639810-[In]

-3.79974

-3.79807

icsd-168172-[I(Immm)]

-3.79974

-3.79807

icsd-194468-[I2]

-3.79973

-3.79874

icsd-52916-[La]

-3.78588

-3.79435

icsd-642937-[Mn(cP20)]

-3.78289

-3.78767

icsd-27249-[CO]

-3.77178

-3.77552

icsd-26482-[N2(cP8)]

-3.77178

-3.77553

icsd-653381-[U]

-3.76096

-3.74786

icsd-187431-[CaHg2]

-3.72603

-3.72479

icsd-56897-[SmNiSb]

-3.72603

-3.7248

icsd-104296-[Hg(LT)]

-3.71727

-3.71431

icsd-15535-[O2(hR2)]

-3.71727

-3.7187

icsd-108682-[Pr(hP6)]

-3.71726

-3.71432

icsd-248500-[O2(mS4)]

-3.71712

-3.71865

icsd-616526-[As]

-3.67098

-3.66891

icsd-52914-[ccp-Cu]

-3.66465

-3.66062

icsd-161381-[K(HP)]

-3.66367

-3.66299

icsd-652633-[Sm]

-3.65933

-3.65982

icsd-37090-[S6]

-3.63764

-3.63625

icsd-165132-[B28]

-3.60902

-3.61537

icsd-609832-[P(black)]

-3.58828

-3.59171

icsd-245956-[Ge]

-3.5643

-3.57079

icsd-43251-[S8(Fddd)]

-3.54221

-3.54649

icsd-24892-[N2]

-3.48382

-3.48414

icsd-189460-[MnP]

-3.46256

-3.46586

icsd-173517-[Ge(HP)]

-3.43471

-3.45277

icsd-26463-[S12]

-3.4164

-3.42195

icsd-42679-[Sb(mP4)]

-3.36282

-3.36984

icsd-43539-[Ga(Cmcm)]

-3.35768

-3.35361

icsd-653719-[Bi]

-3.35352

-3.35714

icsd-56503-[GaSb]

-3.35113

-3.35101

icsd-236662-[Sn]

-3.35112

-3.35102

icsd-162242-[Ca(III)]

-3.34992

-3.35304

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

-3.34612

-3.34505

icsd-109018-[Cs(HP)]

-3.34174

-3.3447

icsd-189436-[B(tP50)]

-3.32374

-3.32923

icsd-162256-[Ga]

-3.2759

-3.27632

icsd-28540-[H2]

-3.22197

-3.22226

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

-3.16078

-3.15997

icsd-88815-[Graphite(oS16)]

-3.16078

-3.15998

icsd-188336-[(Ca8)xCa2]

-3.16078

-3.15997

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

-3.10211

-3.10267

icsd-653045-[Se(gamma)]

-3.07007

-3.06925

icsd-182732-[BN(P1)]

-3.07006

-3.06822

icsd-193439-[Graphite(2H)]

-3.06466

-3.06602

icsd-31170-[C(P63mc)]

-3.06466

-3.06602

icsd-62747-[B(hR12)]

-3.04358

-3.04534

icsd-88820-[Si(HP)]

-2.64213

-2.64111

icsd-167204-[Ge(hP8)]

-2.02246

-2.00991

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

-1.96892

-1.96716

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

-1.9424

-1.94573

icsd-185973-[C3N2]

-1.65306

-1.67249

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

22.7843

2.8349

2.8349

2.8349

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

48.4376

4.4664

4.4664

2.4281

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

22.7843

2.8349

2.8349

2.8349

90.0

90.0

90.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

105.7447

2.4823

2.4823

19.8167

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

93.0592

2.3074

4.8978

8.2344

90.0

90.0

90.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

127.5781

5.0341

5.0341

5.0341

90.0

90.0

90.0
Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

47.0099

3.6091

3.6091

3.6091

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

22.7843

2.8349

2.8349

2.8349

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

22.7843

2.8349

2.8349

2.8349

90.0

90.0

90.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

504.5

146.6

146.6

0.0

0.0

0.0

146.6

504.5

146.6

0.0

0.0

0.0

146.6

146.6

504.5

0.0

0.0

0.0

0.0

0.0

0.0

92.2

0.0

0.0

0.0

0.0

0.0

0.0

92.2

0.0

0.0

0.0

0.0

0.0

0.0

92.2
Elastic constants [Sn]

1

2

3

4

5

6

342.4

152.5

155.1

0.0

0.0

0.0

152.5

342.4

155.1

0.0

0.0

0.0

155.1

155.1

271.3

0.0

0.0

0.0

0.0

0.0

0.0

35.7

0.0

0.0

0.0

0.0

0.0

0.0

35.7

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Bi]

1

2

3

4

5

6

418.0

233.1

146.6

0.0

0.0

0.0

233.1

418.0

146.6

0.0

0.0

0.0

146.6

146.6

504.5

0.0

0.0

0.0

0.0

0.0

0.0

93.3

0.0

0.0

0.0

0.0

0.0

0.0

93.3

0.0

0.0

0.0

0.0

0.0

0.0

180.1
Elastic constants [Sm]

1

2

3

4

5

6

197.4

441.1

205.4

13.0

0.0

0.0

441.1

197.4

205.4

0.0

0.0

0.0

205.4

205.4

314.5

0.0

0.0

0.0

13.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

13.1

0.0

0.0

0.0

0.0

13.1

0.0
Elastic constants [La]

1

2

3

4

5

6

478.8

160.3

215.4

0.0

0.0

0.0

160.3

354.4

191.5

0.0

0.0

0.0

215.4

191.5

325.3

0.0

0.0

0.0

0.0

0.0

0.0

57.9

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

8.3
Elastic constants [diamond]

1

2

3

4

5

6

53.4

140.5

140.5

0.0

0.0

0.0

140.5

53.4

140.5

0.0

0.0

0.0

140.5

140.5

53.4

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

83.9

327.2

327.2

0.0

0.0

0.0

327.2

83.9

327.2

0.0

0.0

0.0

327.2

327.2

83.9

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 [bcc]

1

2

3

4

5

6

504.5

146.6

146.6

0.0

0.0

0.0

146.6

504.5

146.6

0.0

0.0

0.0

146.6

146.6

504.5

0.0

0.0

0.0

0.0

0.0

0.0

92.2

0.0

0.0

0.0

0.0

0.0

0.0

92.2

0.0

0.0

0.0

0.0

0.0

0.0

92.2
Elastic constants [hcp]

1

2

3

4

5

6

504.5

146.6

146.6

0.0

0.0

0.0

146.6

418.0

233.1

0.0

0.0

0.0

146.6

233.1

418.0

0.0

0.0

0.0

0.0

0.0

0.0

180.1

0.0

0.0

0.0

0.0

0.0

0.0

93.4

0.0

0.0

0.0

0.0

0.0

0.0

93.4